ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid

C35H35F3N6O6 — CID 145383149

IUPACethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid
SMILESCC.CC.O=C(O)c1ccc(C(F)(F)F)cc1-n1nccn1.O=C(O)c1ccccc1-n1cccc1.O=C(O)c1ccccc1-n1cccn1
InChIInChI=1S/C11H9NO2.C10H6F3N3O2.C10H8N2O2.2C2H6/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12;11-10(12,13)6-1-2-7(9(17)18)8(5-6)16-14-3-4-15-16;13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12;2*1-2/h1-8H,(H,13,14);1-5H,(H,17,18);1-7H,(H,13,14);2*1-2H3
InChIKeyLIKQKHLYBVYCOW-UHFFFAOYSA-N
MW692.70 g/mol
LogP7.78
Rot. Bonds6

About ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid

ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid (PubChem CID 145383149) has the molecular formula C35H35F3N6O6 and a molecular weight of 692.70 g/mol. Its IUPAC name is ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Nameethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid
PubChem CID145383149
Molecular FormulaC35H35F3N6O6
Molecular Weight692.70 g/mol
Exact Mass692.26
IUPAC Nameethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid
SMILESCC.CC.O=C(O)c1ccc(C(F)(F)F)cc1-n1nccn1.O=C(O)c1ccccc1-n1cccc1.O=C(O)c1ccccc1-n1cccn1
InChIInChI=1S/C11H9NO2.C10H6F3N3O2.C10H8N2O2.2C2H6/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12;11-10(12,13)6-1-2-7(9(17)18)8(5-6)16-14-3-4-15-16;13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12;2*1-2/h1-8H,(H,13,14);1-5H,(H,17,18);1-7H,(H,13,14);2*1-2H3
InChIKeyLIKQKHLYBVYCOW-UHFFFAOYSA-N
XLogP7.78
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.70
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylic acid
CID 86727229
4-[6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426644
4-Fluoro-1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylic acid
CID 117977108
4,6-Difluoro-1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylic acid
CID 117977161
4-Fluoro-1-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indole-3-carboxylic acid
CID 117977343
4-[1-[4-[4-Ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 153436189
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;methane;5-(trifluoromethyl)benzene-1,3-diamine
CID 158481434
4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
CID 158638785
Carbon dioxide;4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 159307081
5-[(4,4-Difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole-7-carboxylic acid
CID 175222175
1,3,5-Tris(1-(2-carboxyphenyl)-1h-pyrazol-3-yl)benzene
CID 156025947
4-[1-(3-Carboxyphenyl)triazol-4-yl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154733

Frequently Asked Questions

What is the IUPAC name of ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
The IUPAC name of ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid (CID 145383149) is ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid is CC.CC.O=C(O)c1ccc(C(F)(F)F)cc1-n1nccn1.O=C(O)c1ccccc1-n1cccc1.O=C(O)c1ccccc1-n1cccn1.
What is the InChIKey of ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
The InChIKey is LIKQKHLYBVYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C10H6F3N3O2.C10H8N2O2.2C2H6/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12;11-10(12,13)6-1-2-7(9(17)18)8(5-6)16-14-3-4-15-16;13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12;2*1-2/h1-8H,(H,13,14);1-5H,(H,17,18);1-7H,(H,13,14);2*1-2H3.
What are the key properties of ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid?
ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid has a molecular weight of 692.70 g/mol, XLogP of 7.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-pyrazol-1-ylbenzoic acid;2-pyrrol-1-ylbenzoic acid;2-(triazol-2-yl)-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 145383149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).